| CH_2=CH(XM)(X=S,Se,Te;M=H,Li,Na,K,Rb,Cs,-)的从头算研究 |
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| 引用本文： | 王义贵,孙昌俊,邓从豪.CH_2=CH(XM)(X=S,Se,Te;M=H,Li,Na,K,Rb,Cs,-)的从头算研究[J].分子科学学报,1998(4). |
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| 作者姓名： | 王义贵 孙昌俊 邓从豪 |
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| 作者单位： | 山东大学理论化学研究室 |
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| 摘 要： | 应用相对论有效势在ＭＰ２水平上对ＣＨ２ＣＨ（ＸＭ）（Ｘ＝Ｓ，Ｓｅ，Ｔｅ；Ｍ＝Ｈ，Ｌｉ，Ｎａ，Ｋ，Ｒｂ，Ｃｓ，－）进行了从头计算研究．结果表明，所研究的化合物都有平面式和非平面桥式两种构型．分析了碱金属离子对两可亲核底物ＣＨ２ＣＨＸ－（Ｘ＝Ｓ，Ｓｅ，Ｔｅ）离域化的影响，并用自然布局分析方法（ＮＰＡ）研究了电荷分布的变化，得出了有价值的结论．
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| 关 键 词： | 相对论有效势 从头算 碱金属 两可亲核试剂 |
An ab initio Study on CH 2CH(XM)(X=S,Se,Te; M=H,Li,Na,K,Rb,Cs,-) |
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| Wang Yigui,Sun Changjun,Deng Conghao.An ab initio Study on CH 2CH(XM)(X=S,Se,Te; M=H,Li,Na,K,Rb,Cs,-)[J].Journal of Molecular Science,1998(4). |
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| Authors: | Wang Yigui Sun Changjun Deng Conghao |
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| Abstract: | CH 2CH(XM)(X=S,Se,Te;M=H,Li,Na,K,Rb,Cs,-) have been studied with relativistic effective potential method at MP2 level. The results indicate that the system have two structures in which nonplanar bridged structure is lower in energy. The paper also investigate the influences of alkali metals on delocallization and analyze the NPA net charge population in two structures. Some meaningful conclusions are given. |
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| Keywords: | relativistic effective potential ab initio calculation alkali metals ambident nuclephiles |
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